IN SILICO DOCKING STUDIES OF ANTI-DIABETIC AND BREAST CANCER ACTIVITY BY N'-(1-BENZYLPIPERIDIN-4-YLIDENE)-2-CYANOACETOHYDRAZIDE.

The molecular docking approach can be used to model the interaction between a small molecule and a protein at the atomic level, which allow us to characterize the behavior of small molecules in the binding site of target proteins as well as to elucidate fundamental biochemical processes. In our present study, to predict the activity of our synthesized compounds N?-(1-benzylpiperidin-4-ylidene)-2-cyanoacetohydrazide using in silico approaches by molecular docking. In silico molecular docking studies were carried out using BIOVIA Discovery Studio (DS) 2017 software. It has been found that the molecule has superior and strong binding affinity in the both proteins (2YAT and 1IR3) compare with standard drug. Possible binding modes between the ligands and this target proteins were studied by CDOCKER (CHARMm-based DOCKER) protocol incorporated within DS. Molecular docking was utilized to prove that similar compounds can bind to receptor protein treatment of breast cancer using in silico approach.